期刊
CHEMICAL PHYSICS
卷 485, 期 -, 页码 45-59出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2017.01.006
关键词
Ab initio molecular dynamics in solution; phase; Solvent effect; Photochromic molecule; Particle-mesh Ewald summation method; and ONIOM (PME-ONIOM) scheme; Zhu-Nakamura version trajectory surface; hopping (ZN-TSH)
资金
- Research Fellowships of Japan Society for the Promotion of Science for Young Scientists (DC1)
- Ministry of Education, Culture, Sports, Science, and Technology (MEXT), Japan [26248038]
- [26004667]
- [23224013]
- Grants-in-Aid for Scientific Research [14J04667, 26248038, 17H06105] Funding Source: KAKEN
The ultra-fast photoisomerization reactions between 1,3-cyclohexadiene (CHD) and 1,3,5-cis-hexatriene (HT) in both hexane and ethanol solvents were revealed by nonadiabatic ab initio molecular dynamics (AI-MD) with a particle-mesh Ewald summation method and our Own N-layered Integrated molecular Orbital and molecular Mechanics model (PME-ONIOM) scheme. Zhu-Nakamura version trajectory surface hopping method (ZN-TSH) was employed to treat the ultra-fast nonadiabatic decaying process. The results for hexane and ethanol simulations reasonably agree with experimental data. The high nonpolar-nonpolar affinity between CHD and the solvent was observed in hexane solvent, which definitely affected the excited state lifetimes, the product branching ratio of CHD:HT, and solute (CHD) dynamics. In ethanol solvent, however, the CHD solute was isomerized in the solvent cage caused by the first solvation shell. The photochemical dynamics in ethanol solvent results in the similar property to the process appeared in vacuo (isolated CHD dynamics). (C)2017 Elsevier B.V. All rights reserved.
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